3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-3.3264 3.3519 1.8156 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.8082 0.0022 0.9242 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.9072 -2.6435 1.4090 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1294 -2.4513 2.6365 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 -3.3774 0.6734 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4256 1.3172 -0.6037 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 2.1517 -2.1295 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2375 3.0860 -0.1688 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 -0.6565 0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3671 1.1064 -0.1127 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 1.2409 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9211 -2.3552 -0.9488 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 -0.6457 -2.3694 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 -2.6975 -2.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8836 -1.7159 -2.8694 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 0.6605 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 -1.0183 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 1.0192 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7529 1.4592 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 -0.5783 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3384 -0.2196 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 0.9599 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8640 -0.1681 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 -2.3432 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 1.8735 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 0.4457 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0561 1.8026 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 -0.4533 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 -1.0604 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4039 1.5176 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9817 0.3896 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5476 2.4258 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -1.2469 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 -0.5625 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2506 2.0158 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7159 2.2359 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6675 -1.3306 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0071 2.1729 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8242 -3.6439 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 31 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
7 25 1 0 0 0 0
8 25 1 0 0 0 0
9 26 2 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
10 35 1 0 0 0 0
11 22 1 0 0 0 0
11 26 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 29 2 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
27 30 2 0 0 0 0
28 31 2 0 0 0 0
28 37 1 0 0 0 0
30 31 1 0 0 0 0
30 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea
4.2 InChl
InChI=1S/C16H8Br2F6N6O/c17-8-4-10(13-27-29-30-28-13)12(11(18)5-8)26-14(31)25-9-2-6(15(19,20)21)1-7(3-9)16(22,23)24/h1-5H,(H2,25,26,31)(H,27,28,29,30)
4.3 InChlKey
UZWJWROOLOOCPQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C=C(C=C1C(F)(F)F)NC(=O)NC2=C(C=C(C=C2Br)Br)C3=NNN=N3)C(F)(F)F
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
